Summary

IMPPAT Phytochemical identifier: IMPHY000420

Phytochemical name: Ailanthol

Synonymous chemical names:
ailanthol

External chemical identifiers:
CID:101113617

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@@H]3C1=CO[C@H](C1)[C@@H]1OC1(C)C)C2)C)O)C

InChI:
InChI=1S/C30H46O4/c1-25(2)21-14-23(32)28(6)20(27(21,5)10-9-22(25)31)8-11-29-16-30(28,29)12-7-18(29)17-13-19(33-15-17)24-26(3,4)34-24/h15,18-24,31-32H,7-14,16H2,1-6H3/t18-,19-,20-,21+,22-,23-,24+,27-,28+,29-,30-/m1/s1

InChIKey:
SUFZQEDPLSRMBD-UFNWJZIMSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H]C6C)C))C[C@H][C@@][C@@H]6CC[C@][C@]6CC[C@@H]5C=CO[C@H]C5)[C@@H]OC3C)C)))))))))))C3))))))C))O))))C

Functional groups:
CC1(C)O[C@H]1C, CC1=COCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(C2CCC34CC23CCC2C3CCCCC3CCC24)CC(C2CO2)O1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CC12CCC3C1COC(C2CO2)C1

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CC12CCC3C1CCC(C2CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloapotirucallane triterpenoids

NP-Likeness score: 3.276

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Chemical structure download